Molecular dynamics simulation of thermodynamic properties of NaC1 at high pressures and temperatures

被引：15

作者：

Chen, QF

Cai, LC

Duan, SQ

Chen, DQ

机构：

[1] Inst Fluid Phys, Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Sichuang, Peoples R China

[2] Inst Appl Phys & Computat Math, Lab Computat Phys, Beijing 100088, Peoples R China

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2004年 / 65卷 / 06期

关键词：

D O I：

10.1016/j.jpcs.2003.11.037

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The expansivity, constant-pressure heat capacity, and isothermal bulk modulus of sodium chloride (NaCl) have been obtained by using molecular dynamics method. The calculated thermodynamic parameters are found to be in agreement with the available experimental data. At an extended temperature and pressure ranges, these parameters have also been predicted. The thermodynamic properties of NaCl are summarized in the pressure 0-500 kbar ranges and the temperature up to 1000 K. (C) 2003 Elsevier Ltd. All rights reserved.

引用

页码：1077 / 1081

页数：5

共 11 条

[1]

BIRCH F, 1986, J GEOPHYS RES-SOLID, V91, P4949, DOI 10.1029/JB091iB05p04949

[2] Melting of LiF and NaCl to 1 Mbar: Systematics of ionic solids at extreme conditions [J].